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Structure and Stability of Modern Electrolytes in Nanoscale Confinements from Molecular Dynamics Perspective

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Synthesis and Applications of Nanomaterials and Nanocomposites

Part of the book series: Composites Science and Technology ((CST))

Abstract

Recent studies show that ionic liquids and high concentration salt solutions are promising alternatives to conventional electrolytes for high-performance batteries. The intercalation of electrolytes in nanoscale electrode confinements is a vital phenomenon governing the performance of batteries. A fundamental understanding of the electrolyte structure and stability inside electrode confinements helps explore the full potential of modern electrolytes for electrochemical devices. Factors such as the confinement shape, size, and flexibility govern the stability of electrolytes in nanoscale confinements. Enhanced molecular dynamics simulation can help delineate the free energy underlying the process of electrolyte evaporation or deintercalation from confinements. However, such studies in this direction are limited to few electrolytes only. This chapter highlights recent computational studies carried out in our group exploring the stability and structure of ionic liquids and water-in-salt electrolytes in nanoscale confinements, and provides a plausible mechanism for their intercalation and deintercalation behaviour.

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Acknowledgements

HSD thanks UGC India for fellowship. This work was financially supported by Science and Engineering Research Board (SERB), Department of Science and Technology, India (Grant No. CRG/2022/007119); and Council of Scientific and Industrial Research (CSIR), Ministry of Science and Technology, India (Project No. 01 (3039)/21/EMR-II) awarded to HKK.

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  1. Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi, 110016, India

    Harender S. Dhattarwal & Hemant K. Kashyap

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  1. Harender S. Dhattarwal
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Correspondence to Hemant K. Kashyap .

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  1. University of Pannonia, Veszprém, Hungary

    Imran Uddin

  2. School of Engineering Sciences and Technnology, Jamia Hamdard, New Delhi, India

    Irfan Ahmad

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Dhattarwal, H.S., Kashyap, H.K. (2023). Structure and Stability of Modern Electrolytes in Nanoscale Confinements from Molecular Dynamics Perspective. In: Uddin, I., Ahmad, I. (eds) Synthesis and Applications of Nanomaterials and Nanocomposites. Composites Science and Technology . Springer, Singapore. https://doi.org/10.1007/978-981-99-1350-3_5

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